5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

C23H31FN4O2 — CID 10549726

IUPAC5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCn1ccc2c1C(O)CCN(CCCCN1CCN(c3ccc(F)cc3)CC1)C2=O
InChIInChI=1S/C23H31FN4O2/c1-25-12-8-20-22(25)21(29)9-13-28(23(20)30)11-3-2-10-26-14-16-27(17-15-26)19-6-4-18(24)5-7-19/h4-8,12,21,29H,2-3,9-11,13-17H2,1H3
InChIKeyIJYYJGUKSOOLMT-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.65
Rot. Bonds6

About 5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 10549726) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID10549726
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCn1ccc2c1C(O)CCN(CCCCN1CCN(c3ccc(F)cc3)CC1)C2=O
InChIInChI=1S/C23H31FN4O2/c1-25-12-8-20-22(25)21(29)9-13-28(23(20)30)11-3-2-10-26-14-16-27(17-15-26)19-6-4-18(24)5-7-19/h4-8,12,21,29H,2-3,9-11,13-17H2,1H3
InChIKeyIJYYJGUKSOOLMT-UHFFFAOYSA-N
XLogP2.65
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 10597793
5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 91612281
8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium
CID 59960662
8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
CID 22738002
5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22738015
8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22444502
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
CID 28957837
7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22444536
1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22737954
1-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-6,7-dihydro-5H-indol-4-one
CID 67313523
5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione
CID 22444554
5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one
CID 22444505

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 10549726) is 5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is Cn1ccc2c1C(O)CCN(CCCCN1CCN(c3ccc(F)cc3)CC1)C2=O.
What is the InChIKey of 5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is IJYYJGUKSOOLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-25-12-8-20-22(25)21(29)9-13-28(23(20)30)11-3-2-10-26-14-16-27(17-15-26)19-6-4-18(24)5-7-19/h4-8,12,21,29H,2-3,9-11,13-17H2,1H3.
What are the key properties of 5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 414.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 10549726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).